CsTm(AgI3)2

Alexandria ALEX

Alex-ID: agm070935862 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

CsTm(AgI3)2

Alex-ID

agm070935862

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,882.48

Å³

晶胞参数 a

12.3474

晶胞参数 b

12.3474

晶胞参数 c

12.3474

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsTm(AgI3)2

4.00 · 10.0%

8.00 · 20.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.2843

eV/atom

形成能

-0.6971

eV/atom

校正后总能量

-109.2076

原始总能量

-109.2076

电子结构

间接带隙

1.4137

直接带隙

1.5017

费米能级态密度

-0.0016

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_2679_spg212

分解产物

Cs3Tm2I9 TmI3 AgI

计算时间

2024-08-05 14:35:16.258986

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070935862).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm070935862
data_agm070935862
_cell_length_a     12.34745
_cell_length_b     12.34745
_cell_length_c     12.34745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1882.48439
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.62500 0.62500 0.62500 1.00000
  Cs2 Cs 0.87500 0.37500 0.12500 1.00000
  Cs3 Cs 0.37500 0.12500 0.87500 1.00000
  Cs4 Cs 0.12500 0.87500 0.37500 1.00000
  Tm1 Tm 0.12500 0.12500 0.12500 1.00000
  Tm2 Tm 0.37500 0.87500 0.62500 1.00000
  Tm3 Tm 0.87500 0.62500 0.37500 1.00000
  Tm4 Tm 0.62500 0.37500 0.87500 1.00000
  Ag1 Ag 0.47935 0.47935 0.47935 1.00000
  Ag2 Ag 0.02065 0.52065 0.97935 1.00000
  Ag3 Ag 0.52065 0.97935 0.02065 1.00000
  Ag4 Ag 0.97935 0.02065 0.52065 1.00000
  Ag5 Ag 0.72935 0.22935 0.27065 1.00000
  Ag6 Ag 0.77065 0.77065 0.77065 1.00000
  Ag7 Ag 0.22935 0.27065 0.72935 1.00000
  Ag8 Ag 0.27065 0.72935 0.22935 1.00000
  I1 I 0.83118 0.86982 0.40298 1.00000
  I2 I 0.66882 0.13018 0.90298 1.00000
  I3 I 0.16882 0.36982 0.09702 1.00000
  I4 I 0.33118 0.63018 0.59702 1.00000
  I5 I 0.40298 0.83118 0.86982 1.00000
  I6 I 0.90298 0.66882 0.13018 1.00000
  I7 I 0.09702 0.16882 0.36982 1.00000
  I8 I 0.59702 0.33118 0.63018 1.00000
  I9 I 0.86982 0.40298 0.83118 1.00000
  I10 I 0.13018 0.90298 0.66882 1.00000
  I11 I 0.36982 0.09702 0.16882 1.00000
  I12 I 0.63018 0.59702 0.33118 1.00000
  I13 I 0.11982 0.58118 0.34702 1.00000
  I14 I 0.38018 0.41882 0.84702 1.00000
  I15 I 0.61982 0.91882 0.65298 1.00000
  I16 I 0.88018 0.08118 0.15298 1.00000
  I17 I 0.08118 0.15298 0.88018 1.00000
  I18 I 0.91882 0.65298 0.61982 1.00000
  I19 I 0.41882 0.84702 0.38018 1.00000
  I20 I 0.58118 0.34702 0.11982 1.00000
  I21 I 0.65298 0.61982 0.91882 1.00000
  I22 I 0.15298 0.88018 0.08118 1.00000
  I23 I 0.34702 0.11982 0.58118 1.00000
  I24 I 0.84702 0.38018 0.41882 1.00000

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